Compound Detail
CHEMBL1077086
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CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1
Basic Information
| ChEMBL ID | CHEMBL1077086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJMLIHLVNSBIDD-WSDLNYQXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
4.33
ALogP
11
HBA
5
HBD
169.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 4.55 | 4.55 | 28200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 28200.0 | nM | 4.55 | Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected ... | 20045222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20045222 | 10.1016/j.ejmech.2009.12.026 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20045222 | 10.1016/j.ejmech.2009.12.026 | Epidermal growth factor receptor | 1 |
| 20045222 | 10.1016/j.ejmech.2009.12.026 | A-431 | 1 |
| 20045222 | 10.1016/j.ejmech.2009.12.026 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine